2,2-dimethyl-1-phenylpropane-1,3-diol

• ChemBase ID: 138730
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CC(C)(CO)C(c1ccccc1)O
• Canonical SMILES: OCC(C(c1ccccc1)O)(C)C
• InChI: InChI=1S/C11H16O2/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
• InChIKey: UTWCLCFHXYGTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-phenylpropane-1,3-diol
• IUPAC Traditional name: 2,2-dimethyl-1-phenylpropane-1,3-diol
• Synonyms: 2,2-Dimethyl-1-phenyl-1,3-propanediol; 2,2-二甲基-1-苯基-1,3-丙二醇

Database IDs

• CAS Number: 33950-46-8
• MDL Number: MFCD00192086
• PubChem SID: 162232981
• PubChem CID: 251285

CALCULATED PROPERTIES

• Acid pKa: 13.928718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.607196
• LogD (pH = 7.4): 1.6071959
• Log P: 1.607196
• Molar Refractivity: 52.4611 cm^3
• Polarizability: 20.769987 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C(lit.)
• Boiling Point: 286-287 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: HOCH2C(CH3)2CH(C6H5)OH